CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14079_s0 (11801)

Formula C₈H₁₈O₃

MW 162.23

InChIKey AFSYRVDDZGJTIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.5448

PSA 49.69

MR 43.9786

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.05459

PM7_Total_Energy_ev -2112.06819

PM7_Electronic_Energy_ev -11089.22555

PM7_Dipole_Debye 2.70706

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev 2.419

PM7_COSMO_Area_square_ang 226.65

PM7_COSMO_Volue_cubic_ang 221.76

PM7_Electron_Affinity_ev -2.419

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 12.076

PM7_Global_Hardness_ev 6.038

PM7_Global_Softness_ev 0.16561775422325273

PM7_Chemical_Potential_ev -3.619

PM7_Electronigativity_ev 3.619

PM7_Back_Donation_Energy_ev -1.5095

PM7_Electrophilicity_ev 1.0845611957601855

OPENEYE_Name (2~{S})-4-[(3~{R})-3-hydroxybutoxy]butan-2-ol

SMILES CC(CCOCCC(C)O)O

Canonical_SMILES C[C@H](CCOCC[C@@H](O)C)O

InChI 1/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3

InChI_3D 1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3/t7-,8+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;8,0,0;2,0,0;6,0,0;3,0,0;5,0,0;1,0,0;7,0,0;1,1,0;7,-1,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;8,-.5,0;8,.5,0;8.5,0,0;2,-.5,0;2,.5,0;6,.5,0;6,-.5,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;1,-.5,0;7,.5,0;.567,1.25,0;7.433,-1.25,0;

Duplicates DB14079_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14079_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14079_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14079_s0.sdf

Formula	C₈H₁₈O₃
MW	162.23
InChIKey	AFSYRVDDZGJTIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.5448
PSA	49.69
MR	43.9786
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.05459
PM7_Total_Energy_ev	-2112.06819
PM7_Electronic_Energy_ev	-11089.22555
PM7_Dipole_Debye	2.70706
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	2.419
PM7_COSMO_Area_square_ang	226.65
PM7_COSMO_Volue_cubic_ang	221.76
PM7_Electron_Affinity_ev	-2.419
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	12.076
PM7_Global_Hardness_ev	6.038
PM7_Global_Softness_ev	0.16561775422325273
PM7_Chemical_Potential_ev	-3.619
PM7_Electronigativity_ev	3.619
PM7_Back_Donation_Energy_ev	-1.5095
PM7_Electrophilicity_ev	1.0845611957601855
OPENEYE_Name	(2~{S})-4-[(3~{R})-3-hydroxybutoxy]butan-2-ol
SMILES	CC(CCOCCC(C)O)O
Canonical_SMILES	C[C@H](CCOCC[C@@H](O)C)O
InChI	1/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3
InChI_3D	1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3/t7-,8+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;8,0,0;2,0,0;6,0,0;3,0,0;5,0,0;1,0,0;7,0,0;1,1,0;7,-1,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;8,-.5,0;8,.5,0;8.5,0,0;2,-.5,0;2,.5,0;6,.5,0;6,-.5,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;1,-.5,0;7,.5,0;.567,1.25,0;7.433,-1.25,0;
Duplicates	DB14079_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14079_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14079_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14079_s0.sdf